dithiopyr_CONF1_water

Title:	dithiopyr_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378512
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F5NO2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
dithiopyr_CONF1_water
S	2.725617	1.345532	-1.643310
S	-3.042170	0.924618	-1.649714
F	2.344288	-3.416361	-0.070285
F	3.370531	-1.640257	-0.707256
F	3.044583	-2.002399	1.388654
F	-3.187325	-2.219635	-0.740631
F	-2.809920	-2.513499	1.389164
O	3.056839	1.052498	0.947997
O	-3.398421	0.427493	0.904109
N	0.102895	-2.151811	0.155277
C	-0.003091	2.642669	1.607801
C	-0.249585	2.120081	0.177313
C	-0.142396	0.626738	0.067465
C	1.111877	0.000762	0.055103
C	-1.264360	-0.206007	0.044989
C	-1.074348	2.188062	2.588268
C	0.080950	4.162615	1.564722
C	1.172572	-1.384632	0.114089
C	-1.086799	-1.585687	0.108237
C	2.372495	0.817131	-0.016213
C	-2.649480	0.371305	-0.038415
C	2.492660	-2.123336	0.177125
C	-2.231551	-2.561205	0.160055
C	4.259254	2.256921	-1.389261
C	-4.698038	1.590162	-1.391430
H	0.470390	2.587457	-0.497243
H	-1.230066	2.465159	-0.153492
H	0.959011	2.261274	1.958498
H	-1.136874	1.101586	2.664560
H	-2.057631	2.566558	2.302126
H	-0.854985	2.567426	3.587357
H	-0.855514	4.598999	1.210147
H	0.279627	4.569026	2.557380
H	0.879019	4.500696	0.901789
H	-1.900873	-3.580181	-0.038792
H	4.603782	2.561594	-2.375772
H	5.016824	1.623082	-0.933861
H	4.092735	3.144171	-0.782984
H	-4.679003	2.423108	-0.692581
H	-5.041688	1.949496	-2.359128
H	-5.378973	0.818341	-1.041004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C20	1.746811
S1	C24	1.802003
S2	C21	1.748326
S2	C25	1.803208
F3	C22	1.324817
F4	C22	1.336470
F5	C22	1.336805
F6	C23	1.356985
F7	C23	1.359226
O8	C20	1.205581
O9	C21	1.205164
N10	C18	1.316992
N10	C19	1.318363
C11	C17	1.522877
C11	H28	1.092745
C11	C12	1.542775
C11	C16	1.521701
C12	C13	1.501209
C12	H27	1.090804
C12	H26	1.091710
C13	C14	1.401856
C13	C15	1.397416
C14	C18	1.387977
C14	C20	1.503563
C15	C19	1.392496
C15	C21	1.502931
C16	H29	1.090945
C16	H30	1.091779
C16	H31	1.090970
C17	H34	1.091189
C17	H33	1.090877
C17	H32	1.092300
C18	C22	1.514031
C19	C23	1.504918
C23	H35	1.089587
C24	H37	1.087683
C24	H36	1.088453
C24	H38	1.087434
C25	H39	1.087452
C25	H40	1.087959
C25	H41	1.087280

Solvation input


CPCM Dielectric	-0.03190186Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2082.25152064	Eh
Nuclear Repulsion	2835.50760936	Eh
Electronic Energy	-4917.75913000	Eh
One Electron Energy	-8511.71258961	Eh
Two Electron Energy	3593.95345961	Eh
Potential Energy	-4158.35473689	Eh
Kinetic Energy	2076.10321626	Eh
Virial Ratio	2.00296146
Dispersion correction	-0.024053500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.18489	9.16329	-0.02160
y	45.15825	-42.86944	2.28880
z	4.80852	-6.86843	-2.05991
μ [Debye]			7.82706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2082.25152064	Eh
Final Single Point Energy	-2082.27557414
CPCM Dielectric	-0.03190186	Eh
Nuclear Repulsion	2835.50760936	Eh
Dispersion correction	-0.024053500	Eh

Report data

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